5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoro-1H-pyridin-2-one

C26H22F3N3O2S — CID 138651448

About 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoro-1H-pyridin-2-one

5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoro-1H-pyridin-2-one (PubChem CID 138651448) has the molecular formula C26H22F3N3O2S and a molecular weight of 497.54 g/mol. Its IUPAC name is 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoro-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoro-1H-pyridin-2-one
• PubChem CID: 138651448
• Molecular Formula: C26H22F3N3O2S
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.14
• IUPAC Name: 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoro-1H-pyridin-2-one
• SMILES: Cc1cc(-c2c[nH]c(=O)c(F)c2)nc(SCCC(OCc2ccc(F)cc2F)c2ccccc2)n1
• InChI: InChI=1S/C26H22F3N3O2S/c1-16-11-23(19-12-22(29)25(33)30-14-19)32-26(31-16)35-10-9-24(17-5-3-2-4-6-17)34-15-18-7-8-20(27)13-21(18)28/h2-8,11-14,24H,9-10,15H2,1H3,(H,30,33)
• InChIKey: URPYVVKMLMJIKU-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoro-1H-pyridin-2-one?

The IUPAC name of 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoro-1H-pyridin-2-one (CID 138651448) is 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoro-1H-pyridin-2-one.

What is the SMILES notation for 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoro-1H-pyridin-2-one?

The canonical SMILES for 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoro-1H-pyridin-2-one is Cc1cc(-c2c[nH]c(=O)c(F)c2)nc(SCCC(OCc2ccc(F)cc2F)c2ccccc2)n1.

What is the InChIKey of 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoro-1H-pyridin-2-one?

The InChIKey is URPYVVKMLMJIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2S/c1-16-11-23(19-12-22(29)25(33)30-14-19)32-26(31-16)35-10-9-24(17-5-3-2-4-6-17)34-15-18-7-8-20(27)13-21(18)28/h2-8,11-14,24H,9-10,15H2,1H3,(H,30,33).

What are the key properties of 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoro-1H-pyridin-2-one?

5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoro-1H-pyridin-2-one has a molecular weight of 497.54 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoro-1H-pyridin-2-one is sourced from PubChem (CID 138651448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).